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Showing metabocard for 1,2,3,5-Tetramethylbenzene (HMDB0244133)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:13 UTC
Update Date2021-09-26 22:51:40 UTC
HMDB IDHMDB0244133
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,5-Tetramethylbenzene
Description1,2,3,5-TETRAMETHYLBENZENE, also known as isodurene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 1,2,3,5-TETRAMETHYLBENZENE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,5-tetramethylbenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,5-Tetramethylbenzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244133 (1,2,3,5-Tetramethylbenzene)


  Mrv1652303202018592D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for HMDB0244133 (1,2,3,5-Tetramethylbenzene)

HMDB0244133
     RDKit          3D
1,2,3,5-Tetramethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.1426    3.1111    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    1.7165    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.6223    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.6694    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.8210    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.9224   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.3059   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.1724   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.0967   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.4643    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.3984   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    3.7854    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    3.1904    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.8088    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -2.3217    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -1.4337    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -2.4931   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -2.3044   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.8918    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.8828   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.8906    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.8269   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.3712   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    2.3080    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0244133 (1,2,3,5-Tetramethylbenzene)


  Mrv1652303202018592D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244133

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3

> <INCHI_KEY>
BFIMMTCNYPIMRN-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.146206605686835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetramethylbenzene

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.026931373333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.22280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetramethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244133 (1,2,3,5-Tetramethylbenzene)

HMDB0244133
     RDKit          3D
1,2,3,5-Tetramethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.1426    3.1111    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    1.7165    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.6223    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.6694    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.8210    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.9224   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.3059   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.1724   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.0967   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.4643    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.3984   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    3.7854    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    3.1904    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.8088    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -2.3217    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -1.4337    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -2.4931   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -2.3044   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.8918    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.8828   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.8906    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.8269   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.3712   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    2.3080    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0244133 (1,2,3,5-Tetramethylbenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0244133 (1,2,3,5-Tetramethylbenzene)

COMPND    HMDB0244133
HETATM    1  C1  UNL     1      -1.143   3.111   0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.619   1.717   0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.459   0.622   0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.997  -0.669   0.073  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.948  -1.821   0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.348  -0.922  -0.114  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.861  -2.306  -0.288  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.192   0.172  -0.132  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.639  -0.097  -0.333  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.722   1.464   0.030  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.783   3.398  -0.486  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.278   3.785   0.419  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.787   3.190   1.292  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.532   0.809   0.383  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.837  -2.322   1.082  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.990  -1.434   0.068  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.827  -2.493  -0.761  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.871  -2.304  -0.705  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.829  -2.892   0.651  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.227  -2.883  -1.025  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.020  -0.891   0.345  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.196   0.827  -0.088  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.882  -0.371  -1.368  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.413   2.308   0.012  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    6    6
CONECT    5   15   16   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9   10   10
CONECT    9   21   22   23
CONECT   10   24
END
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SMILES for HMDB0244133 (1,2,3,5-Tetramethylbenzene)

CC1=CC(C)=C(C)C(C)=C1
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INCHI for HMDB0244133 (1,2,3,5-Tetramethylbenzene)

InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IsodureneMeSH
1235-TetramethylbenzeneChEMBL
Chemical FormulaC10H14
Average Molecular Weight134.222
Monoisotopic Molecular Weight134.109550451
IUPAC Name1,2,3,5-tetramethylbenzene
Traditional Name1,2,3,5-tetramethylbenzene
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=C(C)C(C)=C1
InChI Identifier
InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3
InChI KeyBFIMMTCNYPIMRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.06ALOGPS
logP4.03ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.22 m³·mol⁻¹ChemAxon
Polarizability17.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.06830932474
DeepCCS[M-H]-131.23830932474
DeepCCS[M-2H]-168.85230932474
DeepCCS[M+Na]+144.39130932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-126.032859911
AllCCS[M+HCOO]-128.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,5-TetramethylbenzeneCC1=CC(C)=C(C)C(C)=C11415.9Standard polar33892256
1,2,3,5-TetramethylbenzeneCC1=CC(C)=C(C)C(C)=C11095.4Standard non polar33892256
1,2,3,5-TetramethylbenzeneCC1=CC(C)=C(C)C(C)=C11119.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,5-Tetramethylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,5-Tetramethylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-156fa66da1b49dd1438d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 20V, Positive-QTOFsplash10-000i-0900000000-cd87710d46033c2710a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 40V, Positive-QTOFsplash10-0gb9-9400000000-c27346bde164014e75d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-c38b05cf7b4361ebbfae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-07c0cc659e9cbe6073d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 40V, Negative-QTOFsplash10-00lr-3900000000-4a117acdae94b6a9aab22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-924208aa3b10f87142d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 20V, Positive-QTOFsplash10-00n0-9200000000-e46fed79780619724f5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 40V, Positive-QTOFsplash10-00or-9100000000-94b2b2d62ca7587fbeb42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-f51d919a95a8d64710622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,5-Tetramethylbenzene 40V, Negative-QTOFsplash10-0fsi-4900000000-c800eb6f4aafdec0d53f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10695
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]